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	hartrees
Energy at 0K	-307.184472
Energy at 298.15K	-307.191104
HF Energy	-307.184472
Nuclear repulsion energy	269.715768

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3210	3083	0.29
2	A₁	3174	3048	7.72
3	A₁	3011	2892	8.07
4	A₁	1777	1707	315.38
5	A₁	1721	1653	1.19
6	A₁	1420	1363	12.81
7	A₁	1412	1356	15.35
8	A₁	1188	1141	7.50
9	A₁	966	927	5.85
10	A₁	900	864	11.10
11	A₁	784	753	1.35
12	A₁	507	487	3.11
13	A₂	1202	1155	0.00
14	A₂	1020	979	0.00
15	A₂	754	724	0.00
16	A₂	361	347	0.00
17	B₁	3027	2907	5.57
18	B₁	1032	991	0.32
19	B₁	945	908	31.59
20	B₁	863	829	34.70
21	B₁	576	553	26.87
22	B₁	311	299	3.27
23	B₁	125	120	0.70
24	B₂	3208	3081	14.38
25	B₂	3173	3048	12.66
26	B₂	1683	1617	3.20
27	B₂	1431	1375	38.38
28	B₂	1384	1329	1.55
29	B₂	1274	1224	24.74
30	B₂	1140	1095	8.92
31	B₂	1005	965	7.76
32	B₂	579	556	0.96
33	B₂	455	437	14.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.110
C2	0.000	0.000	-1.812
C3	0.000	1.251	0.329
C4	0.000	-1.251	0.329
C5	0.000	1.251	-1.007
C6	0.000	-1.251	-1.007
O7	0.000	0.000	2.328
H8	0.000	2.170	0.905
H9	0.000	-2.170	0.905
H10	0.000	2.191	-1.554
H11	0.000	-2.191	-1.554
H12	0.866	0.000	-2.492
H13	-0.866	0.000	-2.492

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9224	1.4743	1.4743	2.4590	2.4590	1.2177	2.1796	2.1796	3.4489	3.4489	3.7046	3.7046
C2	2.9224		2.4800	2.4800	1.4879	1.4879	4.1402	3.4777	3.4777	2.2058	2.2058	1.1008	1.1008
C3	1.4743	2.4800		2.5011	1.3362	2.8361	2.3576	1.0850	3.4687	2.1046	3.9227	3.2051	3.2051
C4	1.4743	2.4800	2.5011		2.8361	1.3362	2.3576	3.4687	1.0850	3.9227	2.1046	3.2051	3.2051
C5	2.4590	1.4879	1.3362	2.8361		2.5021	3.5617	2.1216	3.9192	1.0871	3.4848	2.1261	2.1261
C6	2.4590	1.4879	2.8361	1.3362	2.5021		3.5617	3.9192	2.1216	3.4848	1.0871	2.1261	2.1261
O7	1.2177	4.1402	2.3576	2.3576	3.5617	3.5617		2.5946	2.5946	4.4571	4.4571	4.8969	4.8969
H8	2.1796	3.4777	1.0850	3.4687	2.1216	3.9192	2.5946		4.3399	2.4592	5.0062	4.1231	4.1231
H9	2.1796	3.4777	3.4687	1.0850	3.9192	2.1216	2.5946	4.3399		5.0062	2.4592	4.1231	4.1231
H10	3.4489	2.2058	2.1046	3.9227	1.0871	3.4848	4.4571	2.4592	5.0062		4.3812	2.5355	2.5355
H11	3.4489	2.2058	3.9227	2.1046	3.4848	1.0871	4.4571	5.0062	2.4592	4.3812		2.5355	2.5355
H12	3.7046	1.1008	3.2051	3.2051	2.1261	2.1261	4.8969	4.1231	4.1231	2.5355	2.5355		1.7322
H13	3.7046	1.1008	3.2051	3.2051	2.1261	2.1261	4.8969	4.1231	4.1231	2.5355	2.5355	1.7322

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	122.001	C1	C3	H8	115.950
C1	C4	C6	122.001	C1	C4	H9	115.950
C2	C5	C3	122.753	C2	C5	H10	117.028
C2	C6	C4	122.753	C2	C6	H11	117.028
C3	C1	C4	116.040	C3	C1	O7	121.980
C3	C5	H10	120.219	C4	C1	O7	121.980
C4	C6	H11	120.219	C5	C2	C6	114.453
C5	C2	H12	109.520	C5	C2	H13	109.520
C5	C3	H8	122.050	C6	C2	H12	109.520
C6	C2	H13	109.520	C6	C4	H9	122.050
H12	C2	H13	103.769

All results from a given calculation for C₆H₆O (2,5-Cyclohexadienone)

using model chemistry: HSEh1PBE/6-311G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.206
2	C	-0.191
3	C	-0.121
4	C	-0.121
5	C	-0.134
6	C	-0.134
7	O	-0.331
8	H	0.123
9	H	0.123
10	H	0.126
11	H	0.126
12	H	0.163
13	H	0.163

<r²>	186.483
(<r²>)^1/2	13.656

All results from a given calculation for C6H6O (2,5-Cyclohexadienone)

using model chemistry: HSEh1PBE/6-311G**

States and conformations

All results from a given calculation for C₆H₆O (2,5-Cyclohexadienone)